Is there any software for Predicting MS Spectra of Organic Compounds?

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Mukhtar A Kareem Jaderson

I was going to suggest NIST library, but you already knew about it!

James Keane Bashkin

This is one reason why analytical chemists may need to collaborate with synthetic chemists- to obtain authentic standards of compounds.

Luca Narduzzi

use CFM-ID https://cfmid.wishartlab.com/

It is a great tool for interpreting EI-MS spectra and it is free.

Here the reference about CFM-ID and GC-MS data

Article Computational Prediction of Electron Ionization Mass Spectra...

enjoy!!!

Pushkar Shejwalkar

I used to use ISOFORM software for molecular weight and abundance calculations. However I agree with Dr. Bashkin this is yet another reason why organic chemist needs an association with analytical chemists to have synergy between to two. It will certainly help the chemical society.